Product Name(+)-Bicuculline
CAS485-49-4
Molecular FormulaC20H17NO6
Molecular Weight367.35
InChIInChI=1S/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/t17-,18+/m0/s1
InChIKey IYGYMKDQCDOMRE-ZWKOTPCHSA-N
SmilesO1C2=CC=C3[C@H]([C@@H]4C5C(=CC6OCOC=6C=5)CCN4C)OC(=O)C3=C2OC1
Mass
MS-IW-9460 (+)-bicuculline C20H17NO6 (Mass of molecular ion: 367)
Source Temperature: 200 °C Sample Temperature: 190 °C Direct, 75 eV
18.0 1.1 28.0 2.2 29.0 1.0 39.0 1.7 42.0 11.9 51.0 1.0 62.0 1.1 63.0 3.1 65.0 3.6 77.0 1.5 89.0 1.6 90.0 1.0 91.0 2.2 117.0 1.4 120.0 1.3 130.0 1.6 131.0 2.3 132.0 2.6 147.0 1.4 148.0 3.4 149.0 5.4 160.0 1.8 175.0 1.7 177.0 1.9 178.0 3.1 188.0 5.1 189.0 2.1 190.0 100.0 191.0 13.6 192.0 1.4
400 MHz in CDCl3
1H NMR | 399.65 MHz |
C20 H17 N O6 | 0.038 g : 0.5 ml CDCl3 |
(+)-bicuculline |
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Assign. Shift(ppm) |
Hz ppm Int.
2768.31 6.927 240 2760.38 6.907 253 2629.15 6.579 231 2591.92 6.486 255 2476.81 6.198 145 2475.83 6.195 146 2468.87 6.178 145 2467.90 6.176 148 2464.36 6.167 228 2463.01 6.163 344 2460.21 6.156 332 2458.86 6.153 214 2373.41 5.939 199 2371.95 5.936 368 2370.12 5.931 359 2368.65 5.927 188 2221.44 5.559 116 2220.58 5.557 117 2217.41 5.549 117 2216.55 5.547 113 1615.48 4.043 104 1611.45 4.033 100 1141.97 2.858 36 1140.01 2.853 39 1135.25 2.841 59 1130.37 2.829 38 1127.08 2.821 34 1123.90 2.813 36 1036.62 2.594 32 1029.91 2.578 35 1025.02 2.565 49 1019.78 2.552 1000 1017.70 2.547 141 1013.31 2.536 87 1005.86 2.517 42
in CDCl3
KBr disc
nujol mull
(+)-Bicuculline(485-49-4) IR1 Atlas of Related Products
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